3-ethoxy-4-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 25904
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(cc(C=O)cc1)OCC)OC(C)C
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(C)C
• InChI: InChI=1S/C12H16O3/c1-4-14-12-7-10(8-13)5-6-11(12)15-9(2)3/h5-9H,4H2,1-3H3
• InChIKey: BONBRXUQMCNSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-isopropoxybenzaldehyde
• Synonyms: 3-Ethoxy-4-isopropoxybenzaldehyde

Database IDs

• CAS Number: 284044-35-5
• MDL Number: MFCD01921990
• PubChem SID: 160989211
• PubChem CID: 874730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5005965
• LogD (pH = 7.4): 2.5005965
• Log P: 2.5005965
• Molar Refractivity: 59.4844 cm^3
• Polarizability: 22.78145 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false